ethyl naphthalene-2-sulfonate;iron

C12H12FeO3S — CID 87451141

IUPACethyl naphthalene-2-sulfonate;iron
SMILESCCOS(=O)(=O)c1ccc2ccccc2c1.[Fe]
InChIInChI=1S/C12H12O3S.Fe/c1-2-15-16(13,14)12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;
InChIKeyHMIVCRCZQKCJMR-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.56
Rot. Bonds3

About ethyl naphthalene-2-sulfonate;iron

ethyl naphthalene-2-sulfonate;iron (PubChem CID 87451141) has the molecular formula C12H12FeO3S and a molecular weight of 292.14 g/mol. Its IUPAC name is ethyl naphthalene-2-sulfonate;iron.

Molecular Properties

Compound Nameethyl naphthalene-2-sulfonate;iron
PubChem CID87451141
Molecular FormulaC12H12FeO3S
Molecular Weight292.14 g/mol
Exact Mass291.99
IUPAC Nameethyl naphthalene-2-sulfonate;iron
SMILESCCOS(=O)(=O)c1ccc2ccccc2c1.[Fe]
InChIInChI=1S/C12H12O3S.Fe/c1-2-15-16(13,14)12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;
InChIKeyHMIVCRCZQKCJMR-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methoxy naphthalene-2-sulfonate
CID 154112569
(4-amino-2,2-dimethylbutyl) naphthalene-2-sulfonate
CID 11130613
propan-2-yl naphthalene-2-sulfonate
CID 54505211
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
ethyl 3-ethylbenzenesulfonate
CID 22762316
hydrazinyl naphthalene-2-sulfonate
CID 87641318
ethyl 3-fluorobenzenesulfonate
CID 15066297
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
ethyl 4-fluorobenzenesulfonate
CID 15066302
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656

Frequently Asked Questions

What is the IUPAC name of ethyl naphthalene-2-sulfonate;iron?
The IUPAC name of ethyl naphthalene-2-sulfonate;iron (CID 87451141) is ethyl naphthalene-2-sulfonate;iron.
What is the SMILES notation for ethyl naphthalene-2-sulfonate;iron?
The canonical SMILES for ethyl naphthalene-2-sulfonate;iron is CCOS(=O)(=O)c1ccc2ccccc2c1.[Fe].
What is the InChIKey of ethyl naphthalene-2-sulfonate;iron?
The InChIKey is HMIVCRCZQKCJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S.Fe/c1-2-15-16(13,14)12-8-7-10-5-3-4-6-11(10)9-12;/h3-9H,2H2,1H3;.
What are the key properties of ethyl naphthalene-2-sulfonate;iron?
ethyl naphthalene-2-sulfonate;iron has a molecular weight of 292.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl naphthalene-2-sulfonate;iron is sourced from PubChem (CID 87451141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).